52096607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 19 20 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 12 19 10 11 25 26 15 24 12 15 17 9 12 14 24 43 11 16 13 18 33 34 20 22 18 21 16 35 19 36 37 23 21 38 39 40 41 42 44 45 46 25 47 48 27 28 29 30 31 49 32 50 51 52 53 32 54 55 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 11.6065 7.1962 3.732 9.7942 3.732 10.6603 9.7942 5.4641 8.9282 6.3301 8.0622 10.6603 5.4641 5.4641 9.7942 8.9282 11.6065 6.3301 12.1901 4.5981 4.5981 5.4641 13.1901 4.5981 4.5981 3.732 2.866 4.5981 2.866 2 4.5981 3.732 7.6636 8.4607 8.3913 11.7991 6.8671 4.0611 4.0611 6.0841 5.4641 4.8441 6.001 13.1901 13.8101 13.1901 4.8101 5.2087 5.135 2.3291 2.31 1.4631 1.69 5.135 3.732 2.4453 2.75 -2.25 5.25 -0.25 3.75 2.25 -0.25 2.75 2.25 2.25 2.75 2.75 0.75 4.25 3.75 4.0547 1.25 3.25 2.25 1.25 3.75 3.25 -0.75 -1.75 -3.25 -3.75 -3.75 -4.75 -3.25 -4.75 -5.25 1.775 1.775 4.06 4.644 0.94 2.56 0.94 3.75 4.37 3.75 -0.56 2.63 3.25 3.87 -2.3326 -1.6423 -3.44 -5.06 -2.7131 -2.94 -3.7869 -5.06 -5.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 9 10 10 13 14 14 15 17 20 26 26 27 28 29 31 12 19 12 15 17 9 12 16 13 18 20 18 21 16 19 21 27 28 29 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122100988004E6CC80E2622C4B99F873828E6D619D8E94790D0230E08000002000800001000000400100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-3-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-3-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-methyl-3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-methyl-3-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]-4-methyl-phenyl]-2-(2-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23N3O4S/c1-15-6-4-5-7-20(15)31-14-22(28)25-18-9-8-16(2)21(10-18)30-13-19-11-23(29)27-12-17(3)32-24(27)26-19/h4-12H,13-14H2,1-3H3,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BJLCLWVLEADHPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C)OCC3=CC(=O)N4C=C(SC4=N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C)OCC3=CC(=O)N4C=C(SC4=N3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14092740 32 0 0 0 0 0 0 0 1 -1